ChemSpider 2D Image | (2E)-N-[2-(4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-3-phenyl-2-propen-1-amine | C21H33NO

(2E)-N-[2-(4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-3-phenyl-2-propen-1-amine

  • Molecular FormulaC21H33NO
  • Average mass315.493 Da
  • Monoisotopic mass315.256226 Da
  • ChemSpider ID4857519

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-N-[2-(4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-3-phenyl-2-propen-1-amin [German] [ACD/IUPAC Name]
(2E)-N-[2-(4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-3-phenyl-2-propen-1-amine [ACD/IUPAC Name]
(2E)-N-[2-(4-Isopropyl-2,2-diméthyltétrahydro-2H-pyran-4-yl)éthyl]-3-phényl-2-propén-1-amine [French] [ACD/IUPAC Name]
2H-Pyran-4-ethanamine, tetrahydro-2,2-dimethyl-4-(1-methylethyl)-N-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
(E)-N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-3-phenylprop-2-en-1-amine
1444004-60-7 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 427.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 190.2±13.5 °C
    Index of Refraction: 1.514
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 2.05
    ACD/KOC (pH 5.5): 7.77
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 9.82
    ACD/KOC (pH 7.4): 37.18
    Polar Surface Area: 21 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 32.9±3.0 dyne/cm
    Molar Volume: 334.7±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-006  (Modified Grain method)
    Subcooled liquid VP: 2.13E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7049
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3468 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.423E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -6.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1640
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1155  (months      )
   Biowin4 (Primary Survey Model) :   3.1241  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1554
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0846
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00284 Pa (2.13E-005 mm Hg)
  Log Koa (Koawin est  ): 12.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0368 
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.7387 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 168.3387 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.799 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.762 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.424E+004
      Log Koc:  4.926 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.951 (BCF = 8926)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.629E+004  hours   (4012 days)
    Half-Life from Model Lake : 1.051E+006  hours   (4.378E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00948         1.14         1000       
   Water     2.71            1.44e+003    1000       
   Soil      40.8            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 4.2e+003 hr

    Click to predict properties on the Chemicalize site


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